vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.17 22:59:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.167 0.569 0.729- 8 1.50 3 1.64 7 1.87 6 1.87
2 0.376 0.624 0.693- 3 1.63 5 1.86 4 1.92
3 0.271 0.621 0.732- 2 1.63 1 1.64
4 0.391 0.664 0.507- 10 1.10 9 1.11 11 1.11 2 1.92
5 0.429 0.738 0.818- 12 1.10 13 1.11 20 1.13 2 1.86
6 0.162 0.383 0.743- 15 1.10 14 1.10 16 1.10 1 1.87
7 0.113 0.630 0.572- 18 1.10 19 1.10 17 1.10 1 1.87
8 0.124 0.633 0.848- 1 1.50
9 0.460 0.650 0.470- 4 1.11
10 0.375 0.772 0.500- 4 1.10
11 0.347 0.610 0.437- 4 1.11
12 0.497 0.756 0.783- 5 1.10
13 0.440 0.668 0.903- 5 1.11
14 0.092 0.349 0.747- 6 1.10
15 0.196 0.348 0.835- 6 1.10
16 0.195 0.333 0.658- 6 1.10
17 0.144 0.585 0.482- 7 1.10
18 0.118 0.739 0.564- 7 1.10
19 0.041 0.603 0.572- 7 1.10
20 0.396 0.834 0.848- 5 1.13
21 0.538 0.448 0.689- 22 0.74
22 0.494 0.417 0.676- 21 0.74
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.167096980 0.569122790 0.728861330
0.376287810 0.624463090 0.693411440
0.270541540 0.621459610 0.731679330
0.391315060 0.664161850 0.507048250
0.428896860 0.737509460 0.818421980
0.162298570 0.382551870 0.743480030
0.112650370 0.629608150 0.571784360
0.124439380 0.632646020 0.848345250
0.460267910 0.650130390 0.470309780
0.374863740 0.771620520 0.499919100
0.347306520 0.609793650 0.436567680
0.497025300 0.756349680 0.782786580
0.439821670 0.667698910 0.902596600
0.092361580 0.349198550 0.746948540
0.195514310 0.347709230 0.835206100
0.194622690 0.333334520 0.657693350
0.143838650 0.585275380 0.482464440
0.117923400 0.739087130 0.563613950
0.041491370 0.602687200 0.571716500
0.395878550 0.834463870 0.848158960
0.537621030 0.448030040 0.689201010
0.493990020 0.416674060 0.676365950
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 13
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.16709698 0.56912279 0.72886133
0.37628781 0.62446309 0.69341144
0.27054154 0.62145961 0.73167933
0.39131506 0.66416185 0.50704825
0.42889686 0.73750946 0.81842198
0.16229857 0.38255187 0.74348003
0.11265037 0.62960815 0.57178436
0.12443938 0.63264602 0.84834525
0.46026791 0.65013039 0.47030978
0.37486374 0.77162052 0.49991910
0.34730652 0.60979365 0.43656768
0.49702530 0.75634968 0.78278658
0.43982167 0.66769891 0.90259660
0.09236158 0.34919855 0.74694854
0.19551431 0.34770923 0.83520610
0.19462269 0.33333452 0.65769335
0.14383865 0.58527538 0.48246444
0.11792340 0.73908713 0.56361395
0.04149137 0.60268720 0.57171650
0.39587855 0.83446387 0.84815896
0.53762103 0.44803004 0.68920101
0.49399002 0.41667406 0.67636595
position of ions in cartesian coordinates (Angst):
2.50645470 5.69122790 7.28861330
5.64431715 6.24463090 6.93411440
4.05812310 6.21459610 7.31679330
5.86972590 6.64161850 5.07048250
6.43345290 7.37509460 8.18421980
2.43447855 3.82551870 7.43480030
1.68975555 6.29608150 5.71784360
1.86659070 6.32646020 8.48345250
6.90401865 6.50130390 4.70309780
5.62295610 7.71620520 4.99919100
5.20959780 6.09793650 4.36567680
7.45537950 7.56349680 7.82786580
6.59732505 6.67698910 9.02596600
1.38542370 3.49198550 7.46948540
2.93271465 3.47709230 8.35206100
2.91934035 3.33334520 6.57693350
2.15757975 5.85275380 4.82464440
1.76885100 7.39087130 5.63613950
0.62237055 6.02687200 5.71716500
5.93817825 8.34463870 8.48158960
8.06431545 4.48030040 6.89201010
7.40985030 4.16674060 6.76365950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 119737. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1846. kBytes
fftplans : 19239. kBytes
grid : 47548. kBytes
one-center: 67. kBytes
wavefun : 21037. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1418
Maximum index for augmentation-charges 1455 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2746212E+03 (-0.1160561E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2348.30986374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10271240
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.00458313
eigenvalues EBANDS = -288.06340919
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.62122648 eV
energy without entropy = 274.62580961 energy(sigma->0) = 274.62275419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3148534E+03 (-0.3076784E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2348.30986374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10271240
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.02174372
eigenvalues EBANDS = -602.89967966
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.23220458 eV
energy without entropy = -40.21046086 energy(sigma->0) = -40.22495667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7882250E+02 (-0.7854156E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2348.30986374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10271240
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05159851
eigenvalues EBANDS = -681.69232934
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.05470906 eV
energy without entropy = -119.00311055 energy(sigma->0) = -119.03750955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4932589E+01 (-0.4911957E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2348.30986374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10271240
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05637815
eigenvalues EBANDS = -686.62013876
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98729811 eV
energy without entropy = -123.93091996 energy(sigma->0) = -123.96850540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1535590E+00 (-0.1534427E+00)
number of electron 45.0000059 magnetization
augmentation part 1.2922881 magnetization
Broyden mixing:
rms(total) = 0.20734E+01 rms(broyden)= 0.20728E+01
rms(prec ) = 0.24287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2348.30986374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10271240
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641775
eigenvalues EBANDS = -686.77365815
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.14085710 eV
energy without entropy = -124.08443936 energy(sigma->0) = -124.12205119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.1305369E+02 (-0.3492166E+01)
number of electron 45.0000050 magnetization
augmentation part 1.0010225 magnetization
Broyden mixing:
rms(total) = 0.10146E+01 rms(broyden)= 0.10143E+01
rms(prec ) = 0.11169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
1.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2446.89477364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.10221009
PAW double counting = 1934.40780439 -1904.44416136
entropy T*S EENTRO = -0.05641578
eigenvalues EBANDS = -580.12110202
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.08717117 eV
energy without entropy = -111.03075539 energy(sigma->0) = -111.06836591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1522774E+01 (-0.5114886E+00)
number of electron 45.0000049 magnetization
augmentation part 0.9297217 magnetization
Broyden mixing:
rms(total) = 0.50134E+00 rms(broyden)= 0.50123E+00
rms(prec ) = 0.55476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
1.3787 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2491.75908199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.13571587
PAW double counting = 3051.39161640 -3021.62752575
entropy T*S EENTRO = -0.05640938
eigenvalues EBANDS = -536.56797953
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.56439724 eV
energy without entropy = -109.50798786 energy(sigma->0) = -109.54559411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.5172028E+00 (-0.5014413E-01)
number of electron 45.0000050 magnetization
augmentation part 0.9473025 magnetization
Broyden mixing:
rms(total) = 0.17117E+00 rms(broyden)= 0.17116E+00
rms(prec ) = 0.21118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.2934 1.1243 1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2511.55597820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60075366
PAW double counting = 3545.93223726 -3516.15421144
entropy T*S EENTRO = -0.05640657
eigenvalues EBANDS = -517.73285632
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.04719445 eV
energy without entropy = -108.99078788 energy(sigma->0) = -109.02839226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1580969E+00 (-0.1941592E-01)
number of electron 45.0000049 magnetization
augmentation part 0.9392325 magnetization
Broyden mixing:
rms(total) = 0.45608E-01 rms(broyden)= 0.45580E-01
rms(prec ) = 0.77384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.2136 1.0136 1.0136 1.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2530.59663315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79390959
PAW double counting = 3848.41114542 -3818.66098836
entropy T*S EENTRO = -0.05639830
eigenvalues EBANDS = -499.69939987
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.88909752 eV
energy without entropy = -108.83269922 energy(sigma->0) = -108.87029809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.8990863E-02 (-0.1301096E-02)
number of electron 45.0000049 magnetization
augmentation part 0.9374430 magnetization
Broyden mixing:
rms(total) = 0.32533E-01 rms(broyden)= 0.32530E-01
rms(prec ) = 0.59450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6612
2.4756 2.4756 1.0903 1.1323 1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2534.25430186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88411910
PAW double counting = 3836.85222172 -3807.08125921
entropy T*S EENTRO = -0.05639626
eigenvalues EBANDS = -496.14375729
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.88010666 eV
energy without entropy = -108.82371040 energy(sigma->0) = -108.86130791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.7138975E-02 (-0.3492621E-02)
number of electron 45.0000050 magnetization
augmentation part 0.9408475 magnetization
Broyden mixing:
rms(total) = 0.26017E-01 rms(broyden)= 0.26008E-01
rms(prec ) = 0.35660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
2.8223 2.5932 1.0576 1.0576 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2543.75877726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13906684
PAW double counting = 3803.14609965 -3773.32935577
entropy T*S EENTRO = -0.05639184
eigenvalues EBANDS = -486.93287645
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.87296768 eV
energy without entropy = -108.81657585 energy(sigma->0) = -108.85417040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1166572E-02 (-0.6377491E-03)
number of electron 45.0000049 magnetization
augmentation part 0.9376840 magnetization
Broyden mixing:
rms(total) = 0.13972E-01 rms(broyden)= 0.13968E-01
rms(prec ) = 0.22677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
3.0031 2.5037 0.8990 1.2129 1.2129 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2545.57102683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18908730
PAW double counting = 3800.46338648 -3770.65186511
entropy T*S EENTRO = -0.05639238
eigenvalues EBANDS = -485.16659087
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.87413426 eV
energy without entropy = -108.81774187 energy(sigma->0) = -108.85533679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.6646325E-02 (-0.7452971E-03)
number of electron 45.0000049 magnetization
augmentation part 0.9365689 magnetization
Broyden mixing:
rms(total) = 0.12058E-01 rms(broyden)= 0.12051E-01
rms(prec ) = 0.17440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
3.3658 2.5218 1.6778 0.9085 1.1551 1.1551 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2547.20644496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21182274
PAW double counting = 3801.65691226 -3771.84571690
entropy T*S EENTRO = -0.05639403
eigenvalues EBANDS = -483.56022683
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.88078058 eV
energy without entropy = -108.82438655 energy(sigma->0) = -108.86198257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3143096E-02 (-0.2376385E-03)
number of electron 45.0000049 magnetization
augmentation part 0.9367137 magnetization
Broyden mixing:
rms(total) = 0.40963E-02 rms(broyden)= 0.40953E-02
rms(prec ) = 0.81330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
4.9296 2.4616 2.4616 1.0305 1.0305 1.0607 1.0607 1.1104 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2548.61511259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22735707
PAW double counting = 3795.15430234 -3765.34301448
entropy T*S EENTRO = -0.05639651
eigenvalues EBANDS = -482.17032665
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.88392368 eV
energy without entropy = -108.82752717 energy(sigma->0) = -108.86512484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.3377305E-02 (-0.6226104E-04)
number of electron 45.0000049 magnetization
augmentation part 0.9370937 magnetization
Broyden mixing:
rms(total) = 0.27811E-02 rms(broyden)= 0.27801E-02
rms(prec ) = 0.50465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
5.6046 2.6346 2.4586 1.7509 1.0655 1.0655 1.1283 1.1283 0.8828 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2549.47580625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22966191
PAW double counting = 3792.22590706 -3762.41467898
entropy T*S EENTRO = -0.05639809
eigenvalues EBANDS = -481.31525377
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.88730098 eV
energy without entropy = -108.83090289 energy(sigma->0) = -108.86850162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.4670293E-02 (-0.5372662E-04)
number of electron 45.0000049 magnetization
augmentation part 0.9370403 magnetization
Broyden mixing:
rms(total) = 0.14976E-02 rms(broyden)= 0.14974E-02
rms(prec ) = 0.26450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
6.5590 3.2841 2.4494 2.2121 1.0384 1.0384 1.1165 1.1165 1.0744 1.0195
0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2549.73413084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22190376
PAW double counting = 3794.77557391 -3764.96493334
entropy T*S EENTRO = -0.05639694
eigenvalues EBANDS = -481.05325498
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.89197127 eV
energy without entropy = -108.83557434 energy(sigma->0) = -108.87317229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.1680065E-02 (-0.2191060E-04)
number of electron 45.0000049 magnetization
augmentation part 0.9369550 magnetization
Broyden mixing:
rms(total) = 0.11103E-02 rms(broyden)= 0.11102E-02
rms(prec ) = 0.17157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
6.6211 3.5145 2.2817 2.2817 1.0536 1.0536 1.2599 1.2599 1.1252 1.1252
0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2549.75428436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21780284
PAW double counting = 3795.50281614 -3765.69213722
entropy T*S EENTRO = -0.05639629
eigenvalues EBANDS = -481.03071959
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.89365134 eV
energy without entropy = -108.83725505 energy(sigma->0) = -108.87485257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.8341982E-03 (-0.1557100E-04)
number of electron 45.0000049 magnetization
augmentation part 0.9371477 magnetization
Broyden mixing:
rms(total) = 0.14452E-02 rms(broyden)= 0.14444E-02
rms(prec ) = 0.17722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
7.0665 4.3623 2.5222 2.5222 1.0382 1.0382 1.4662 1.3771 1.3771 1.0284
1.0284 0.9482 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1366.07579710
-Hartree energ DENC = -2549.72183478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21487400
PAW double counting = 3794.82683958 -3765.01517826
entropy T*S EENTRO = -0.05639558
eigenvalues EBANDS = -481.06205764
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.89448554 eV
energy without entropy = -108.83808996 energy(sigma->0) = -108.87568701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------